Version2.4 2021-05-26T06:13:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)Br)CCCOC)[O-])C C40003603 RHF 6-31G(d) (6D,7F) Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)Br)CCCOC)[O-])C C01[X(C24H23Br1N3O4)] 159 C1 541 COCCCN1[C@H](c2ccc(cc2)Br)C(=C(C1=O)[O-])C(=O)c1c(C)nc2n1cccc2C COCCCN1[C@H](c2ccc(cc2)Br)C(=C(C1=O)[O-])C(=O)c1c(C)nc2n1cccc2C COCCCN1[C@H](c2ccc(Br)cc2)C(=C([O-])C1=O)C(=O)c3n4cccc(C)c4nc3C InChIKey=TZNFOQGOKOCVRN-HXUWFJFHSA-M InChI=1S/C24H24BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20,30H,5,12-13H2,1-3H3/p-1/t20-/m1/s1 InChI=1/C24H24BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20,30H,5,12-13H2,1-3H3/p-1/t20-/m1/s1/fC24H23BrN3O4/h30h/q-1 Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)Br)CCCOC)[O-])C C01[X(C24H23Br1N3O4)] 159 C01 541 COCCCN1[C@H](c2ccc(cc2)Br)C(=C(C1=O)[O-])C(=O)c1c(C)nc2n1cccc2C COCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Br)[C]([C](=O)C1=O)[C]([O])C1=[C]([N][C]2[C](=[CH][CH]=CN12)C)C COCCCN1[C@H]([C]2[CH][CH][C](Br)[CH][CH]2)[C]([C]([O])C3=C(C)[N][C]4N3C=CC=C4C)C(=O)C1=O InChIKey=GWICEWGDWAIZDE-HXUWFJFHSA-N InChI=1S/C24H23BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20H,5,12-13H2,1-3H3/t20-/m1/s1 InChI=1/C24H23BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20H,5,12-13H2,1-3H3/t20-/m1/s1 3594.5821194496 -3954.9695604 1-A 21308.8812 128 413 541 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2267.17 2286.66 2306.59 2317.51 2331.91 2339.33 2345.45 2353.27 2355.26 2358.65 2367.03 2370.49 2386.39 2396.01 2404.90 2423.58 2484.38 2530.30 2545.72 2550.98 2583.23 2659.22 2748.43 2828.75 4528.06 4558.09 4571.90 4590.89 4611.79 4613.75 4630.21 4636.55 4641.05 4699.87 4700.57 4708.26 4731.91 4732.29 4732.81 4768.85 4820.92 4859.22 4861.00 4876.54 4886.50 4888.75 5003.14 0.465239 0.493770 0.494715 0.400896 -3954.504322 -3954.475790 -3954.474846 -3954.568664 3.146671D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)Br)CCCOC)[O-])C C40003603 RHF 6-31G(d) (6D,10F) C1 496.087193 |X|Y|Z| 112.830350 86.852918 32.181597 68.067424 21 6 7 18 3 |36.858105| |12.671737|36.858105| |7.547306|14.104286|36.858105| |4.964222|7.856039|13.303715|36.858105| |4.421482|6.787341|7.917171|14.169636|36.858105| |5.045418|7.875259|6.976404|8.144290|13.933732|53.358707| |7.560935|13.297219|8.003462|6.913206|7.951733|18.968021|36.858105| |6.405316|7.721242|5.252337|4.709387|5.439765|11.725754|14.613655|53.358707| |4.435161|5.386862|4.273354|4.268109|5.393033|11.880021|8.957307|19.036230|36.858105| |4.038150|5.334336|4.647801|5.171893|7.586417|18.634275|8.616722|11.522711|13.949336|36.858105| |3.099596|3.893009|3.688946|4.340605|6.242883|10.374844|5.252652|6.961933|7.217199|12.762751|36.858105| |2.909802|3.670326|3.655764|4.508659|6.493595|9.115331|4.641282|5.822594|5.363681|8.215065|15.486189|73.516695| |2.646178|3.157595|2.987106|3.389726|4.435474|6.988690|4.042284|5.666660|5.732790|7.501545|13.461742|14.636803|36.858105| |2.566496|2.962884|2.744802|2.991260|3.717257|5.953174|3.738722|5.492511|5.456933|6.052119|7.387666|9.250768|13.488608|36.858105| |2.125364|2.393106|2.262037|2.457395|2.940670|4.453978|2.875857|4.164311|3.842647|4.138700|5.074333|7.343358|8.101546|12.356433|36.858105| |1.959331|2.158929|2.035554|2.172284|2.529190|3.805202|2.540673|3.710061|3.303012|3.404782|3.893914|5.838827|5.421009|7.740102|15.867856|73.516695| |2.011096|2.285304|2.202568|2.441004|2.936868|4.305878|2.716132|3.830561|3.488332|3.926674|5.206769|8.090744|8.200967|8.160756|14.082733|14.917085|53.358707| |2.214199|2.586282|2.518199|2.873436|3.594228|5.217864|3.127478|4.300996|3.996329|4.874875|7.576587|12.111153|12.570810|7.929892|8.095118|9.661529|17.800628|36.858105| |2.140591|2.481614|2.413649|2.735669|3.381627|4.903949|2.981566|4.123596|3.799653|4.524522|6.781066|12.034020|8.808178|6.005508|6.154260|8.104183|12.392257|17.522459|0.500000| |2.101187|2.473269|2.494389|2.930369|3.618752|4.872218|2.888640|3.807685|3.347717|4.156744|6.031546|11.182860|7.417136|5.464689|5.559829|7.553455|10.554027|12.447150|0.249180|36.858105| 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|17.557107|8.887610|5.891414|4.277937|3.981516|6.319578|6.781444|8.769929|4.449887|3.905426|3.017194|5.059256|2.578749|2.492046|2.078392|3.411509|2.686051|2.170192|0.059067|2.033695|1.938647|1.795103|1.740859|1.807091|1.953351|52.771237|1.722178|1.654732|1.462566|2.503084|1.277231|4.751748|3.651651|0.300023|0.500000| |17.559409|8.890253|5.895172|4.279125|3.982400|6.327148|6.783570|8.765184|4.462658|3.921074|3.012985|4.907153|2.641999|2.636461|2.176997|3.602343|2.757868|2.195534|0.058402|2.069039|1.933983|1.799840|1.779720|1.882135|2.035868|53.982735|1.757343|1.662515|1.468728|2.489455|1.271226|5.194763|3.646801|0.299972|0.303665|0.500000| |6.926194|9.050019|17.695090|8.786797|5.658619|6.811535|5.653494|5.701003|3.474760|3.681445|3.060370|5.448935|2.561672|2.385652|2.012901|3.260558|2.674943|2.214659|0.059247|2.214901|2.155824|2.072918|2.047535|2.098467|2.184335|63.454477|1.722177|1.607520|1.433659|2.411428|1.238754|4.388411|2.756240|0.217845|0.150904|0.151001|0.500000| |4.050950|5.620248|8.731930|17.743996|9.102134|7.825188|4.974974|5.067097|3.476683|4.152225|3.755408|7.168608|3.037392|2.684287|2.268305|3.587926|3.108711|2.675154|0.071002|2.812575|2.801267|2.744829|2.705482|2.718366|2.773640|82.840957|1.987440|1.817621|1.612820|2.674761|1.368007|4.722182|2.735346|0.111122|0.098967|0.098933|0.211997|0.500000| |3.546113|4.919882|5.588859|8.892995|17.836104|12.522978|5.728871|6.058414|4.755974|6.925683|6.997683|14.603171|4.893543|3.889990|3.126043|4.701274|4.384094|4.097088|0.106327|4.326869|4.193161|3.823419|3.624280|3.709666|4.045350|99.608855|2.667165|2.380952|2.040998|3.326677|1.664265|6.463308|3.571853|0.089714|0.091012|0.090902|0.123241|0.213075|0.500000| |1.988521|2.327066|2.373852|2.791279|3.368826|4.429982|2.665219|3.486285|2.988343|3.635402|5.001875|11.102566|5.054882|3.800151|3.779586|5.524169|6.669427|6.987126|0.227787|8.944862|17.730098|8.949500|5.680813|4.962867|5.673101|130.101062|4.491110|3.999886|3.367071|5.265320|2.546213|5.513195|2.796598|0.051350|0.054403|0.053277|0.059140|0.075693|0.112063|0.500000| |1.764503|2.046002|2.160862|2.561709|2.916501|3.618253|2.233776|2.850431|2.321690|2.755343|3.401531|7.145707|3.368836|2.801732|2.807202|4.344684|4.582166|4.069117|0.114318|5.618088|8.888661|17.743824|8.929070|5.641606|4.961577|219.264455|3.280270|2.887069|2.654158|4.180975|2.136486|4.312229|2.144000|0.046615|0.047632|0.047230|0.055258|0.072982|0.096757|0.215284|0.500000| |1.833169|2.112771|2.205622|2.564905|2.902140|3.689056|2.310353|2.969959|2.414583|2.825921|3.340326|5.996542|3.649304|3.408018|3.488630|5.543724|5.237842|4.068952|0.096408|5.616882|4.963578|5.643482|8.916261|17.744014|8.902930|219.239960|3.597485|2.821631|2.563427|3.868741|1.980633|5.382389|2.231664|0.048284|0.048127|0.050765|0.056352|0.071805|0.092539|0.107728|0.124192|0.500000| |2.084237|2.421208|2.428206|2.788724|3.337093|4.547909|2.790881|3.702817|3.185738|3.789482|4.795349|7.804722|6.157067|5.946132|6.264547|8.980054|9.385461|6.967476|0.140858|8.916031|5.671350|4.960294|5.678851|8.967976|17.726951|130.164298|5.433956|3.834483|3.191627|4.684311|2.296448|8.517411|2.993048|0.053510|0.055047|0.058390|0.060370|0.074224|0.105334|0.124501|0.107684|0.215762|0.500000| |1.693588|1.903663|1.878647|2.090390|2.434903|3.404113|2.177420|2.999016|2.590621|2.896817|3.664479|6.360488|4.669074|4.373948|5.840553|8.978808|12.587369|7.082199|0.182957|6.960128|5.701213|4.572598|4.289033|4.733297|6.010618|106.508030|17.551291|8.818478|6.896132|8.381148|3.800107|6.181436|2.635795|0.043655|0.046222|0.046991|0.047461|0.055881|0.075044|0.143959|0.107205|0.112061|0.156685|0.500000| |1.672568|1.852925|1.800796|1.962563|2.263416|3.239792|2.122947|2.985560|2.579399|2.780356|3.348114|5.496591|4.391616|4.729540|7.439807|13.520778|12.671372|5.648083|0.138608|4.968357|3.962442|3.361994|3.342427|3.868855|4.860451|88.542179|17.596361|8.850090|6.904633|8.366419|3.799691|6.872217|2.711517|0.042970|0.045611|0.047087|0.045597|0.051972|0.067881|0.101805|0.080902|0.098534|0.146392|0.302336|0.500000| |1.685850|1.844220|1.758148|1.882570|2.169748|3.196564|2.135814|3.093734|2.711488|2.807629|3.314814|5.432023|4.197384|4.403784|6.116627|10.866638|9.521610|5.064186|0.146156|3.915019|3.391075|2.804658|2.623869|2.834094|3.440074|71.773170|8.867234|17.571692|8.917219|12.886247|4.847255|6.529637|3.027174|0.042990|0.046919|0.047269|0.044439|0.049265|0.063855|0.095621|0.070509|0.071591|0.098407|0.173600|0.212999|0.500000| |1.706953|1.893379|1.829158|1.992665|2.317038|3.351722|2.190455|3.108557|2.724588|2.926142|3.617354|6.254607|4.430616|4.106498|5.120485|8.044774|9.448875|6.002626|0.201263|4.675734|4.287802|3.390056|3.003953|3.114935|3.768598|80.179527|8.812302|17.546530|8.933189|13.046008|4.867380|5.922500|2.924953|0.043662|0.047585|0.047158|0.046130|0.052502|0.069616|0.127614|0.085735|0.076052|0.100976|0.210635|0.173397|0.302566|0.500000| |1.429997|1.568960|1.541291|1.675980|1.895187|2.658546|1.760536|2.453433|2.065686|2.212542|2.624792|4.634265|3.080676|2.980109|3.710939|6.392891|6.310439|3.951528|0.116093|3.736254|3.588307|3.151764|2.918529|2.986677|3.350085|81.744642|6.902047|8.825912|17.456916|16.566769|7.311119|4.536195|2.160435|0.037149|0.039536|0.039630|0.039518|0.045050|0.056949|0.100438|0.081294|0.075065|0.089493|0.207418|0.171343|0.173686|0.211676|0.500000| |1.416888|1.539526|1.496543|1.606664|1.809352|2.576382|1.730650|2.445559|2.059526|2.158087|2.498652|4.262213|2.993060|3.081734|4.028573|7.536880|6.302315|3.633154|0.101730|3.296709|2.999945|2.653534|2.553024|2.720282|3.094510|72.543215|6.862023|8.838657|17.470385|16.556977|7.341503|4.784718|2.201883|0.036713|0.039147|0.039676|0.038401|0.042888|0.053566|0.082233|0.067725|0.070340|0.087155|0.169872|0.206170|0.213434|0.173966|0.301395|0.500000| |1.241315|1.339119|1.313106|1.405699|1.557503|2.184655|1.479678|2.070920|1.706005|1.784054|2.031779|3.608422|2.278582|2.231278|2.621115|4.657217|4.072794|2.697232|0.079971|2.559510|2.542226|2.329123|2.172933|2.178111|2.350049|64.681145|3.762097|4.725670|7.219780|16.468801|17.482815|3.544608|1.799429|0.032465|0.034582|0.034376|0.034035|0.037928|0.046040|0.072829|0.062536|0.056229|0.063446|0.106264|0.100292|0.116378|0.126351|0.217607|0.177118|0.500000| |1.234177|1.322217|1.286409|1.365327|1.510362|2.141051|1.463712|2.069254|1.705303|1.757699|1.974349|3.428325|2.245965|2.277012|2.731294|5.058363|4.077141|2.592684|0.074895|2.405843|2.306188|2.105030|2.008682|2.068332|2.257667|59.804872|3.760179|4.737732|7.219670|16.471530|17.487177|3.665930|1.826652|0.032208|0.034363|0.034449|0.033345|0.036640|0.044238|0.064953|0.055686|0.054162|0.062640|0.100048|0.106178|0.126766|0.116986|0.175955|0.218620|0.299751|0.500000| |1.234938|1.320452|1.282331|1.357773|1.500567|2.131799|1.461631|2.070920|1.704290|1.749195|1.958468|3.438056|2.184410|2.168984|2.518405|4.536719|3.778503|2.502291|0.074615|2.296079|2.251301|2.040013|1.904672|1.926476|2.101815|56.786237|3.329927|4.347146|5.860355|16.906646|17.600866|3.493782|1.832529|0.032217|0.034636|0.034280|0.033247|0.036397|0.043851|0.065137|0.054750|0.049973|0.057555|0.089234|0.089141|0.117213|0.117954|0.147895|0.148146|0.299757|0.299776|0.500000| |3.017248|3.368519|2.909943|2.983976|3.618745|6.400431|4.483560|7.740270|8.895962|6.874157|6.244170|8.438701|6.350017|6.521636|4.829813|7.337580|5.811335|4.614455|0.127106|3.481293|3.029309|2.514931|2.353886|2.540286|3.071598|65.165795|3.356835|3.313821|2.631509|4.446643|2.117196|11.674239|17.614705|0.071714|0.086396|0.085090|0.069760|0.072219|0.097734|0.086837|0.063786|0.064716|0.089040|0.083088|0.085081|0.099739|0.096690|0.067671|0.068754|0.055497|0.056206|0.056678|0.500000| 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3952.970482 -16608.111420 5379.213074 -275.839184 -7551.767048 3594.582378 -3957.184670 2.001066 40A410000000001C 44DF169B17738120 445F35D0E85BDCFD 41B01255FFFFFFFF 3CD8000000000001 434F91D3E6D31B68